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PUBCHEM-ZINC03650382

 MMsINC code: MMs03033818
Type: Ionized
Formula: C11H17N2O3-
SMILES:   O=C1NC2C(N1)CCC2CCCCC(=O)[O-]
InChI:   InChI=1/C11H18N2O3/c14-9(15)4-2-1-3-7-5-6-8-10(7)13-11(16)12-8/h7-8,10H,1-6H2,(H,14,15)(H2,12,13,16)/p-1/t7-,8-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=1.8762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.268 g/mol  logS: -1.43885  SlogP: -0.2433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660785  Sterimol/B1: 2.50784  Sterimol/B2: 3.03196  Sterimol/B3: 3.0674
  Sterimol/B4: 5.59632  Sterimol/L: 14.8223 
 
 Surface and Volume Properties
  Accessible surface: 450.718  Positive charged surface: 315.356  Negative charged surface: 135.362  Volume: 213.875
  Hydrophobic surface: 237.291  Hydrophilic surface: 213.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03033817
PUBCHEM-ZINC03650382